GENERAL INFO
| Title: | Se_8_R_1_8_R_1_8_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488252 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.611002 |
| Se2 | F3 | 1.610992 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2598.64299604 | Eh |
| Nuclear Repulsion | 218.42770140 | Eh |
| Electronic Energy | -2817.07069743 | Eh |
| One Electron Energy | -4018.81876273 | Eh |
| Two Electron Energy | 1201.74806529 | Eh |
| Potential Energy | -5194.33787634 | Eh |
| Kinetic Energy | 2595.69488031 | Eh |
| Virial Ratio | 2.00113577 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00151 | -0.00215 | -0.00064 |
| y | -2.17082 | 3.10884 | 0.93802 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 2.38426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2598.64299604 | Eh |
| Dispersion correction | -0.00051132 | Eh |
| Final Single Point Energy | -2598.63580333 | Eh |
| Nuclear Repulsion | 218.4277014 | Eh |
Report data
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